1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol

C13H15ClNO+ — CID 12991984

IUPAC1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
SMILESCc1cc[n+](CC(O)CCl)c2ccccc12
InChIInChI=1S/C13H15ClNO/c1-10-6-7-15(9-11(16)8-14)13-5-3-2-4-12(10)13/h2-7,11,16H,8-9H2,1H3/q+1
InChIKeyHYNOZTRSCMCQEV-UHFFFAOYSA-N
MW236.72 g/mol
LogP2.04
Rot. Bonds3

About 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol

1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol (PubChem CID 12991984) has the molecular formula C13H15ClNO+ and a molecular weight of 236.72 g/mol. Its IUPAC name is 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
PubChem CID12991984
Molecular FormulaC13H15ClNO+
Molecular Weight236.72 g/mol
Exact Mass236.08
IUPAC Name1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
SMILESCc1cc[n+](CC(O)CCl)c2ccccc12
InChIInChI=1S/C13H15ClNO/c1-10-6-7-15(9-11(16)8-14)13-5-3-2-4-12(10)13/h2-7,11,16H,8-9H2,1H3/q+1
InChIKeyHYNOZTRSCMCQEV-UHFFFAOYSA-N
XLogP2.04
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-methylquinolin-1-ium-1-yl)propan-2-ol diperchlorate
CID 45148569
(2R)-3-(4-methylquinolin-1-ium-1-yl)propane-1,2-diol bromide
CID 46223673
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
2-(4-methylquinolin-1-ium-1-yl)acetamide
CID 3277124
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
4-methyl-1-pentylquinolin-1-ium
CID 86110329
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride
CID 19831653

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol (CID 12991984) is 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol is Cc1cc[n+](CC(O)CCl)c2ccccc12.
What is the InChIKey of 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol?
The InChIKey is HYNOZTRSCMCQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClNO/c1-10-6-7-15(9-11(16)8-14)13-5-3-2-4-12(10)13/h2-7,11,16H,8-9H2,1H3/q+1.
What are the key properties of 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol?
1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol has a molecular weight of 236.72 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 12991984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).